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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at HF/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FNO Nitrosyl fluoride rNF 1.512 1.386 -0.126
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.544 -0.053
3 molecules.